MMsINC Database Search


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MMsINC code: MMs00164463

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1F

InChI:

InChI=1/C18H18ClFN2O3S/c19-16-12-14(6-7-17(16)20)21-18(23)13-8-10-22(11-9-13)26(24,25)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.473 kcal/mol

Physical Properties
Molecular Weight: 396.87 g/mol	logS: -4.633	SlogP: 3.5185	Reactive groups: 0

Topological Properties
Globularity: 0.0458589	Sterimol/B1: 2.72986	Sterimol/B2: 3.43592	Sterimol/B3: 4.75767
Sterimol/B4: 5.09505	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 612.531	Positive charged surface: 307.942	Negative charged surface: 304.589	Volume: 336.625
Hydrophobic surface: 528.519	Hydrophilic surface: 84.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.